Theoretical data indicated the existence of two stable conformations: c(1) and c(2). The former exhibits the highest v(co) frequency and corresponds to the most stable (for 1-5) and to the most PD-1/PD-L1 Inhibitor 3 molecular weight polar one (for 2-4). The sum of the energy contributions of

selected orbital interactions (NBO analysis) of 1, 3 and 5 is quite similar for both conformers. Nevertheless, adding the LPO(CO) – bigger than sigma(C-H[CH2(Et)]) * and LPO(SO2) – bigger than sigma(C-H(o-SePh))* orbital interaction energies, the c(1) conformer becomes significantly more stable than the c(2) one. The occurrence of these hydrogen bonds plays an important role in determining the geometry Bafilomycin A1 of the c(1) conformer. This geometry allows the oppositely charged O-(CO)(delta-)center dot center dot center dot S-(SO2)(delta+) and O-(SO2)(delta-)center dot center dot center dot C-(CO)(delta+) atoms of the carbonyl and sulfonyl groups to assume inter-atomic distances shorter than the sum of the van der Waals

radii that stabilize the referred conformer. Likewise, this geometry favours the O-(CO)(delta-)center dot center dot center dot O-(SO2)(delta-) short contact and the consequent repulsive field effect that increases the v(co) frequency of the c(1) conformer to a greater extent with respect to that of the c(2) one. Therefore, the more intense higher IPI-145 manufacturer frequency carbonyl doublet component in the IR spectrum in solution can be ascribed to the c(1) conformer and the less intense

component at lower frequency to the c(2) one. X-ray single crystal analysis of 4 indicates that this compound adopts the c1 geometry. The molecules in the solid are linked in centrosymmetrical pairs through C9-H10 center dot center dot center dot O36 hydrogen bond interaction along with the LPSe center dot center dot center dot pi(Ph) interaction. (C) 2014 Elsevier B.V. All rights reserved.”
“The human brain has been described as a large, sparse, complex network characterized by efficient small-world properties, which assure that the brain generates and integrates information with high efficiency. Many previous neuroimaging studies have provided consistent evidence of dysfunctional connectivity among the brain regions in schizophrenia; however, little is known about whether or not this dysfunctional connectivity causes disruption of the topological properties of brain functional networks. To this end, we investigated the topological properties of human brain functional networks derived from resting-state functional magnetic resonance imaging (fMRI).